N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide

C11H22N2S2 — CID 115662362

IUPACN-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
SMILESCCCCNC(=S)N1CC(C)SC(C)C1
InChIInChI=1S/C11H22N2S2/c1-4-5-6-12-11(14)13-7-9(2)15-10(3)8-13/h9-10H,4-8H2,1-3H3,(H,12,14)
InChIKeyMAHCIRUMGFZIGC-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.49
Rot. Bonds3

About N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide

N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide (PubChem CID 115662362) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
PubChem CID115662362
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC NameN-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
SMILESCCCCNC(=S)N1CC(C)SC(C)C1
InChIInChI=1S/C11H22N2S2/c1-4-5-6-12-11(14)13-7-9(2)15-10(3)8-13/h9-10H,4-8H2,1-3H3,(H,12,14)
InChIKeyMAHCIRUMGFZIGC-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-butylazetidine-1-carbothioamide
CID 115576699
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599
N-butyl-2-ethyl-5-methylpyrrolidine-1-carbothioamide
CID 116509857
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 107227314
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
N-butyl-4-tert-butylpiperazine-1-carbothioamide
CID 115588028
N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
CID 115611482
N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 75849537
N-butyl-2-methylthiomorpholine-4-carboxamide
CID 115612052
3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide?
The IUPAC name of N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide (CID 115662362) is N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide.
What is the SMILES notation for N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide?
The canonical SMILES for N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide is CCCCNC(=S)N1CC(C)SC(C)C1.
What is the InChIKey of N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide?
The InChIKey is MAHCIRUMGFZIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-4-5-6-12-11(14)13-7-9(2)15-10(3)8-13/h9-10H,4-8H2,1-3H3,(H,12,14).
What are the key properties of N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide?
N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide has a molecular weight of 246.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide is sourced from PubChem (CID 115662362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).